ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate

C31H41F2NO4 — CID 123914493

IUPACethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate
SMILESCCOC(=O)CCC=Cc1cc(C)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C31H41F2NO4/c1-5-37-31(36)11-7-6-9-25-15-22(3)30(33)18-28(25)23(4)38-20-27(35)19-34-14-8-10-26(34)16-24-13-12-21(2)29(32)17-24/h6,9,12-13,15,17-18,23,26-27,35H,5,7-8,10-11,14,16,19-20H2,1-4H3/t23-,26+,27-/m1/s1
InChIKeyOAIQYLLHEQYGLP-DURWQBQJSA-N
MW529.67 g/mol
LogP6.08
Rot. Bonds13

About ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate

ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate (PubChem CID 123914493) has the molecular formula C31H41F2NO4 and a molecular weight of 529.67 g/mol. Its IUPAC name is ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate
PubChem CID123914493
Molecular FormulaC31H41F2NO4
Molecular Weight529.67 g/mol
Exact Mass529.30
IUPAC Nameethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate
SMILESCCOC(=O)CCC=Cc1cc(C)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1
InChIInChI=1S/C31H41F2NO4/c1-5-37-31(36)11-7-6-9-25-15-22(3)30(33)18-28(25)23(4)38-20-27(35)19-34-14-8-10-26(34)16-24-13-12-21(2)29(32)17-24/h6,9,12-13,15,17-18,23,26-27,35H,5,7-8,10-11,14,16,19-20H2,1-4H3/t23-,26+,27-/m1/s1
InChIKeyOAIQYLLHEQYGLP-DURWQBQJSA-N
XLogP6.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate?
The IUPAC name of ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate (CID 123914493) is ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate.
What is the SMILES notation for ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate?
The canonical SMILES for ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate is CCOC(=O)CCC=Cc1cc(C)c(F)cc1[C@@H](C)OC[C@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate?
The InChIKey is OAIQYLLHEQYGLP-DURWQBQJSA-N. The full InChI is InChI=1S/C31H41F2NO4/c1-5-37-31(36)11-7-6-9-25-15-22(3)30(33)18-28(25)23(4)38-20-27(35)19-34-14-8-10-26(34)16-24-13-12-21(2)29(32)17-24/h6,9,12-13,15,17-18,23,26-27,35H,5,7-8,10-11,14,16,19-20H2,1-4H3/t23-,26+,27-/m1/s1.
What are the key properties of ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate?
ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate has a molecular weight of 529.67 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]pent-4-enoate is sourced from PubChem (CID 123914493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).